Materials Data on Cs11Fe10S16O by Materials Project

Abstract

Cs11Fe10S16O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four equivalent S2- and one O2- atom. All Cs–S bond lengths are 3.64 Å. The Cs–O bond length is 3.13 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to six S2- and one O2- atom. There are two shorter (3.54 Å) and four longer (3.82 Å) Cs–S bond lengths. The Cs–O bond length is 2.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–S bond lengths. There are two inequivalent Fe+2.30+ sites. In the first Fe+2.30+ site, Fe+2.30+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.30+ site, Fe+2.30+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.47 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.30+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.30+ atoms. O2- is bonded in an octahedral geometry to six Cs1+ atoms.